Polymer Informatics and the Semantic Web – The Vision

What is the thing that you would love to be able to do as a scientist when you develop a new application involving polymers (and in this context it does not matter whether you would like to develop a new shampoo formulation involving a polymer or whether you use a polymer as a matrix for drug delivery)?

You would love to be able to draw up a property profile, that any polymer which you use in your particular application has to conform to (these could be physico-chemical properties as much as, for example, toxicity and biodistribution data or availability and cost data from a supplier). In other words you would like to solve the inverse structure-property relationship problem.

Now a typical scenario for this could be the following. Imagine a young trendy polymer chemist, let’s call him Peter, at your favourite personal care or phramaceutical company. One morning – Peter is in the lab doing his research as usual – he gets a call from his boss, John. John tells him that the polymer they are using in their shampoo/washingpowder/pill/toothpaste formulation is likely to become blacklisted by a regulatory authority soon and that he (Peter) really ought to come up with a viable alternative polymer.

Peter agrees to take the job and his computer as soon as he gets off the phone with John. The first thing he does it to retrieve the recipe of the shampoo/washingpowder/pill/toothpaste formulation. Next he instructs his semantic web agent to find alternative polymers for the formulation. The agent does this by going off to in-house databases and retrieving physico-chemical properties and toxicology data, but also by going off to supplier’s catalogues and gathering information about pricing and availability and to the servers of a regulartory authority to check whether the polymer in in . It then compiles the information from various sources, evaluates it against the property profile of the polymer currently in use and returns a list of candidate polymers to Peter.

That is the vision. And when I say vision, I mean vision – we are a very long way away from being able to make this come true. It is the vision that Tim Berners-Lee developed in his Scientific American Article in 2001. Semantic technologies can go a long way towards making this vision come true. In subsequent posts under the same heading, I will discuss what is wrong with polymer informatics at the moment and will develop a strategy for making the vision come true.

If you are reading this, I would very much like your comments and ideas on all of this….so consider yourselves invited to get involved.

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